PhytoHub: Showing entry for Indole-3-carboxaldehyde

Indole-3-carboxaldehyde

Identification

PhytoHub ID

PHUB002948

Name

Indole-3-carboxaldehyde

Systematic Name

Not Available

Synonyms

1H-indole-3-carbaldehyde

CAS Number

Not Available

Average Mass

145.161

Monoisotopic Mass

145.052763849

Chemical Formula

C₉H₇NO

IUPAC Name

Not Available

InChI Key

OLNJUISKUQQNIM-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

SMILES

[H]C(=O)C1=CNC2=C1C=CC=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Miscellaneous N-containing compound metabolites
Sub-class: Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Kale and daikon radish glucosinolates	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical
Broccoli glucosinolates	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical
Indole-3-carbinol	N-containing compounds	Miscellaneous N-containing compounds	Miscellaneous N-containing compounds	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,18.1);(40.0,1.1);(41.0,9.8);(42.0,0.11);(43.0,11.0);(44.0,1.1);(45.0,4.3);(50.0,0.31);(51.0,9.9);(52.0,1.9);(55.0,7.2);(56.0,0.17);(57.0,7.2);(58.0,1.9);(58.5,9.8);(60.0,0.4);(61.0,2.1);(62.0,11.0);(63.0,27.0);(64.0,0.38);(65.0,1.5);(67.0,1.8);(68.0,1.8);(69.0,0.95);(70.0,1.8);(71.0,2.7);(72.0,2.3);(73.0,0.47);(74.0,1.3);(75.0,1.1);(81.0,5.8);(82.0,0.11);(83.0,2.8);(84.0,1.1);(85.0,1.5);(86.0,0.1);(87.0,3.1);(88.0,3.9);(89.0,50.0);(90.0,0.76);(93.0,1.0);(95.0,1.4);(97.0,1.5);(114.0,0.14);(115.0,39.0);(116.0,35.0);(117.0,3.8);(137.0,0.11);(143.0,2.7);(144.0,99.99);(145.0,86.0);(146.0,6.1)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,5.22);(58.0,3.24);(59.0,8.73);(62.0,4.26);(63.0,10.57);(72.0,3.88);(89.0,25.01);(90.0,4.65);(115.0,2.3);(116.0,29.06);(117.0,3.37);(144.0,99.99);(145.0,83.88);(146.0,8.12)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,5.22);(58.0,3.24);(59.0,8.73);(62.0,4.26);(63.0,10.57);(72.0,3.88);(89.0,25.01);(90.0,4.65);(115.0,2.3);(116.0,29.06);(117.0,3.37);(144.0,99.99);(145.0,83.88);(146.0,8.12)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,1.14);(29.0,3.49);(39.0,1.44);(40.0,1.96);(51.0,1.73);(52.0,1.56);(53.0,1.26);(61.0,2.19);(62.0,5.89);(63.0,8.68);(64.0,1.95);(65.0,1.06);(74.0,1.89);(75.0,1.34);(76.0,1.1);(85.0,1.12);(86.0,2.22);(87.0,3.57);(88.0,3.94);(89.0,23.46);(90.0,5.38);(114.0,1.72);(115.0,3.37);(116.0,25.88);(117.0,4.89);(143.0,1.52);(144.0,99.99);(145.0,83.21);(146.0,8.72)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.4004);(83.0,2.002002);(84.0,9.60961);(85.0,2.102102);(86.0,3.403403);(87.0,7.507508);(88.0,19.019019);(89.0,41.341341);(90.0,6.206206);(91.0,9.409409);(92.0,2.402402);(93.0,1.801802);(94.0,0.800801);(95.0,0.4004);(96.0,0.2002);(97.0,0.1001);(98.0,0.700701);(99.0,0.900901);(100.0,1.901902);(101.0,11.411411);(102.0,6.406406);(103.0,15.415415);(104.0,5.505506);(105.0,5.905906);(106.0,1.101101);(107.0,0.700701);(108.0,0.3003);(109.0,0.1001);(110.0,0.1001);(111.0,0.2002);(112.0,0.3003);(113.0,1.101101);(114.0,21.921922);(115.0,44.144144);(116.0,19.81982);(117.0,9.009009);(118.0,2.602603);(119.0,2.502503);(120.0,0.900901);(121.0,0.4004);(122.0,0.1001);(123.0,0.1001);(126.0,0.2002);(127.0,1.101101);(128.0,8.608609);(129.0,5.205205);(130.0,21.521522);(131.0,7.307307);(132.0,5.105105);(133.0,2.302302);(134.0,1.601602);(135.0,0.4004);(136.0,0.1001);(139.0,0.1001);(140.0,0.600601);(141.0,5.705706);(142.0,22.122122);(143.0,16.016016);(144.0,8.908909);(145.0,5.405405);(146.0,8.608609);(147.0,2.602603);(148.0,0.900901);(149.0,0.2002);(150.0,0.1001);(153.0,0.1001);(154.0,0.800801);(155.0,1.801802);(156.0,5.805806);(157.0,2.402402);(158.0,6.006006);(159.0,2.102102);(160.0,3.603604);(161.0,0.900901);(162.0,0.900901);(163.0,0.2002);(164.0,0.1001);(167.0,0.2002);(168.0,0.600601);(169.0,2.502503);(170.0,4.204204);(171.0,3.203203);(172.0,4.704705);(173.0,6.306306);(174.0,5.205205);(175.0,1.001001);(176.0,0.600601);(177.0,0.1001);(181.0,0.800801);(182.0,0.800801);(183.0,0.700701);(184.0,2.302302);(185.0,2.102102);(186.0,6.806807);(187.0,2.202202);(188.0,9.70971);(189.0,8.808809);(190.0,1.701702);(191.0,0.3003);(195.0,0.800801);(196.0,0.2002);(197.0,1.201201);(198.0,0.500501);(199.0,5.405405);(200.0,1.601602);(201.0,1.101101);(202.0,0.500501);(203.0,0.500501);(204.0,12.812813);(205.0,2.502503);(206.0,0.700701);(209.0,0.1001);(211.0,0.2002);(212.0,0.2002);(213.0,2.402402);(214.0,13.913914);(215.0,50.35035);(216.0,15.715716);(217.0,3.603604);(218.0,0.600601);(219.0,0.800801);(220.0,0.3003);(221.0,0.1001);(228.0,0.1001);(229.0,0.1001);(230.0,0.2002);(231.0,0.500501);(232.0,0.2002);(233.0,0.1001);(234.0,0.1001);(235.0,0.1001);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(244.0,0.1001);(245.0,2.702703);(246.0,100.0);(247.0,19.91992);(248.0,5.205205);(249.0,0.600601)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.3003);(83.0,1.701702);(84.0,8.308308);(85.0,1.901902);(86.0,3.103103);(87.0,6.706707);(88.0,16.316316);(89.0,39.73974);(90.0,5.805806);(91.0,8.408408);(92.0,2.202202);(93.0,1.701702);(94.0,0.800801);(95.0,0.4004);(96.0,0.2002);(97.0,0.1001);(98.0,0.600601);(99.0,0.800801);(100.0,1.701702);(101.0,10.510511);(102.0,5.705706);(103.0,13.413413);(104.0,4.804805);(105.0,5.505506);(106.0,1.001001);(107.0,0.700701);(108.0,0.3003);(109.0,0.1001);(110.0,0.1001);(111.0,0.2002);(112.0,0.3003);(113.0,1.001001);(114.0,20.42042);(115.0,40.940941);(116.0,17.717718);(117.0,8.108108);(118.0,2.402402);(119.0,2.302302);(120.0,0.900901);(121.0,0.3003);(122.0,0.1001);(123.0,0.2002);(126.0,0.2002);(127.0,1.201201);(128.0,7.907908);(129.0,4.804805);(130.0,19.319319);(131.0,6.606607);(132.0,4.604605);(133.0,2.002002);(134.0,1.401401);(135.0,0.4004);(136.0,0.1001);(139.0,0.1001);(140.0,0.600601);(141.0,5.805806);(142.0,20.620621);(143.0,14.514515);(144.0,7.607608);(145.0,5.005005);(146.0,8.008008);(147.0,2.302302);(148.0,0.800801);(149.0,0.2002);(150.0,0.1001);(153.0,0.1001);(154.0,0.800801);(155.0,1.601602);(156.0,5.605606);(157.0,2.302302);(158.0,5.805806);(159.0,1.901902);(160.0,3.203203);(161.0,0.800801);(162.0,0.800801);(163.0,0.2002);(164.0,0.1001);(167.0,0.2002);(168.0,0.600601);(169.0,2.402402);(170.0,4.104104);(171.0,3.303303);(172.0,5.105105);(173.0,6.406406);(174.0,4.204204);(175.0,0.700701);(176.0,0.500501);(177.0,0.1001);(181.0,0.800801);(182.0,0.800801);(183.0,0.600601);(184.0,2.102102);(185.0,2.202202);(186.0,6.606607);(187.0,2.902903);(188.0,8.808809);(189.0,7.807808);(190.0,1.501502);(191.0,0.3003);(195.0,0.600601);(196.0,0.2002);(197.0,1.001001);(198.0,0.500501);(199.0,6.306306);(200.0,2.002002);(201.0,1.201201);(202.0,0.500501);(203.0,0.4004);(204.0,10.810811);(205.0,2.202202);(206.0,0.600601);(207.0,0.1001);(209.0,0.1001);(211.0,0.2002);(212.0,0.2002);(213.0,2.402402);(214.0,16.216216);(215.0,47.047047);(216.0,14.414414);(217.0,3.303303);(218.0,0.600601);(219.0,0.800801);(220.0,0.3003);(221.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.1001);(230.0,0.2002);(231.0,0.4004);(232.0,0.2002);(233.0,0.1001);(234.0,0.1001);(235.0,0.1001);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(244.0,0.1001);(245.0,1.801802);(246.0,100.0);(247.0,19.81982);(248.0,5.105105);(249.0,0.500501)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.700701);(61.0,0.800801);(62.0,2.002002);(63.0,2.402402);(64.0,0.800801);(65.0,0.700701);(66.0,0.4004);(67.0,0.500501);(69.0,0.1001);(70.0,0.700701);(71.0,0.500501);(72.0,1.001001);(73.0,100.0);(74.0,8.908909);(75.0,5.505506);(76.0,1.401401);(77.0,1.801802);(78.0,0.500501);(79.0,0.700701);(80.0,0.1001);(81.0,0.1001);(83.0,0.3003);(84.0,1.701702);(85.0,0.4004);(86.0,0.500501);(87.0,1.001001);(88.0,2.902903);(89.0,7.207207);(90.0,1.001001);(91.0,1.601602);(92.0,0.4004);(93.0,0.3003);(94.0,0.1001);(95.0,0.1001);(98.0,0.1001);(99.0,0.1001);(100.0,0.3003);(101.0,2.002002);(102.0,1.101101);(103.0,2.802803);(104.0,0.900901);(105.0,1.101101);(106.0,0.2002);(107.0,0.1001);(113.0,0.1001);(114.0,3.003003);(115.0,8.108108);(116.0,3.703704);(117.0,1.601602);(118.0,0.4004);(119.0,0.500501);(120.0,0.2002);(127.0,0.2002);(128.0,1.401401);(129.0,0.900901);(130.0,4.404404);(131.0,1.401401);(132.0,1.101101);(133.0,0.4004);(134.0,0.3003);(135.0,0.1001);(140.0,0.1001);(141.0,0.500501);(142.0,4.104104);(143.0,3.303303);(144.0,1.701702);(145.0,1.101101);(146.0,1.701702);(147.0,0.500501);(148.0,0.2002);(154.0,0.1001);(155.0,0.3003);(156.0,1.101101);(157.0,0.4004);(158.0,1.301301);(159.0,0.4004);(160.0,0.700701);(161.0,0.2002);(162.0,0.2002);(168.0,0.1001);(169.0,0.4004);(170.0,0.800801);(171.0,0.600601);(172.0,1.001001);(173.0,1.301301);(174.0,1.201201);(175.0,0.2002);(176.0,0.1001);(181.0,0.1001);(182.0,0.1001);(183.0,0.1001);(184.0,0.500501);(185.0,0.4004);(186.0,1.501502);(187.0,0.500501);(188.0,2.202202);(189.0,1.901902);(190.0,0.4004);(195.0,0.1001);(197.0,0.2002);(198.0,0.1001);(199.0,0.800801);(200.0,0.2002);(201.0,0.2002);(202.0,0.1001);(204.0,3.103103);(205.0,0.500501);(206.0,0.1001);(213.0,0.500501);(214.0,1.601602);(215.0,11.611612);(216.0,3.203203);(217.0,0.700701);(218.0,0.1001);(219.0,0.2002);(231.0,0.1001);(245.0,0.2002);(246.0,24.524525);(247.0,5.005005);(248.0,1.301301);(249.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.600601);(61.0,0.700701);(62.0,1.901902);(63.0,2.402402);(64.0,0.800801);(65.0,0.700701);(66.0,0.500501);(67.0,0.500501);(69.0,0.1001);(70.0,0.800801);(71.0,0.4004);(72.0,1.001001);(73.0,100.0);(74.0,9.009009);(75.0,5.505506);(76.0,1.301301);(77.0,1.801802);(78.0,0.500501);(79.0,0.500501);(80.0,0.1001);(83.0,0.3003);(84.0,1.701702);(85.0,0.3003);(86.0,0.500501);(87.0,1.001001);(88.0,2.902903);(89.0,8.008008);(90.0,1.101101);(91.0,1.601602);(92.0,0.4004);(93.0,0.3003);(94.0,0.1001);(98.0,0.1001);(99.0,0.1001);(100.0,0.3003);(101.0,2.102102);(102.0,1.101101);(103.0,2.802803);(104.0,1.001001);(105.0,1.201201);(106.0,0.2002);(107.0,0.1001);(113.0,0.1001);(114.0,3.203203);(115.0,8.508509);(116.0,3.803804);(117.0,1.701702);(118.0,0.500501);(119.0,0.500501);(120.0,0.2002);(127.0,0.2002);(128.0,1.601602);(129.0,1.001001);(130.0,4.404404);(131.0,1.501502);(132.0,1.101101);(133.0,0.4004);(134.0,0.3003);(135.0,0.1001);(140.0,0.1001);(141.0,0.600601);(142.0,4.204204);(143.0,3.303303);(144.0,1.701702);(145.0,1.101101);(146.0,1.701702);(147.0,0.500501);(148.0,0.2002);(154.0,0.1001);(155.0,0.3003);(156.0,1.201201);(157.0,0.4004);(158.0,1.401401);(159.0,0.4004);(160.0,0.700701);(161.0,0.2002);(162.0,0.2002);(168.0,0.1001);(169.0,0.4004);(170.0,0.900901);(171.0,0.600601);(172.0,1.201201);(173.0,1.501502);(174.0,1.101101);(175.0,0.1001);(176.0,0.1001);(181.0,0.1001);(182.0,0.1001);(183.0,0.1001);(184.0,0.4004);(185.0,0.500501);(186.0,1.701702);(187.0,0.700701);(188.0,2.302302);(189.0,2.002002);(190.0,0.4004);(195.0,0.1001);(197.0,0.2002);(198.0,0.1001);(199.0,1.101101);(200.0,0.3003);(201.0,0.2002);(202.0,0.1001);(203.0,0.1001);(204.0,2.902903);(205.0,0.500501);(206.0,0.1001);(213.0,0.500501);(214.0,2.202202);(215.0,12.212212);(216.0,3.303303);(217.0,0.800801);(218.0,0.1001);(219.0,0.2002);(231.0,0.1001);(245.0,0.2002);(246.0,26.326326);(247.0,5.305305);(248.0,1.401401);(249.0,0.1001)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,18.1);(40.0,1.1);(41.0,9.8);(42.0,0.11);(43.0,11.0);(44.0,1.1);(45.0,4.3);(50.0,0.31);(51.0,9.9);(52.0,1.9);(55.0,7.2);(56.0,0.17);(57.0,7.2);(58.0,1.9);(58.5,9.8);(60.0,0.4);(61.0,2.1);(62.0,11.0);(63.0,27.0);(64.0,0.38);(65.0,1.5);(67.0,1.8);(68.0,1.8);(69.0,0.95);(70.0,1.8);(71.0,2.7);(72.0,2.3);(73.0,0.47);(74.0,1.3);(75.0,1.1);(81.0,5.8);(82.0,0.11);(83.0,2.8);(84.0,1.1);(85.0,1.5);(86.0,0.1);(87.0,3.1);(88.0,3.9);(89.0,50.0);(90.0,0.76);(93.0,1.0);(95.0,1.4);(97.0,1.5);(114.0,0.14);(115.0,39.0);(116.0,35.0);(117.0,3.8);(137.0,0.11);(143.0,2.7);(144.0,99.99);(145.0,86.0);(146.0,6.1)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,5.22);(58.0,3.24);(59.0,8.73);(62.0,4.26);(63.0,10.57);(72.0,3.88);(89.0,25.01);(90.0,4.65);(115.0,2.3);(116.0,29.06);(117.0,3.37);(144.0,99.99);(145.0,83.88);(146.0,8.12)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,5.22);(58.0,3.24);(59.0,8.73);(62.0,4.26);(63.0,10.57);(72.0,3.88);(89.0,25.01);(90.0,4.65);(115.0,2.3);(116.0,29.06);(117.0,3.37);(144.0,99.99);(145.0,83.88);(146.0,8.12)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,1.14);(29.0,3.49);(39.0,1.44);(40.0,1.96);(51.0,1.73);(52.0,1.56);(53.0,1.26);(61.0,2.19);(62.0,5.89);(63.0,8.68);(64.0,1.95);(65.0,1.06);(74.0,1.89);(75.0,1.34);(76.0,1.1);(85.0,1.12);(86.0,2.22);(87.0,3.57);(88.0,3.94);(89.0,23.46);(90.0,5.38);(114.0,1.72);(115.0,3.37);(116.0,25.88);(117.0,4.89);(143.0,1.52);(144.0,99.99);(145.0,83.21);(146.0,8.72)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.4004);(83.0,2.002002);(84.0,9.60961);(85.0,2.102102);(86.0,3.403403);(87.0,7.507508);(88.0,19.019019);(89.0,41.341341);(90.0,6.206206);(91.0,9.409409);(92.0,2.402402);(93.0,1.801802);(94.0,0.800801);(95.0,0.4004);(96.0,0.2002);(97.0,0.1001);(98.0,0.700701);(99.0,0.900901);(100.0,1.901902);(101.0,11.411411);(102.0,6.406406);(103.0,15.415415);(104.0,5.505506);(105.0,5.905906);(106.0,1.101101);(107.0,0.700701);(108.0,0.3003);(109.0,0.1001);(110.0,0.1001);(111.0,0.2002);(112.0,0.3003);(113.0,1.101101);(114.0,21.921922);(115.0,44.144144);(116.0,19.81982);(117.0,9.009009);(118.0,2.602603);(119.0,2.502503);(120.0,0.900901);(121.0,0.4004);(122.0,0.1001);(123.0,0.1001);(126.0,0.2002);(127.0,1.101101);(128.0,8.608609);(129.0,5.205205);(130.0,21.521522);(131.0,7.307307);(132.0,5.105105);(133.0,2.302302);(134.0,1.601602);(135.0,0.4004);(136.0,0.1001);(139.0,0.1001);(140.0,0.600601);(141.0,5.705706);(142.0,22.122122);(143.0,16.016016);(144.0,8.908909);(145.0,5.405405);(146.0,8.608609);(147.0,2.602603);(148.0,0.900901);(149.0,0.2002);(150.0,0.1001);(153.0,0.1001);(154.0,0.800801);(155.0,1.801802);(156.0,5.805806);(157.0,2.402402);(158.0,6.006006);(159.0,2.102102);(160.0,3.603604);(161.0,0.900901);(162.0,0.900901);(163.0,0.2002);(164.0,0.1001);(167.0,0.2002);(168.0,0.600601);(169.0,2.502503);(170.0,4.204204);(171.0,3.203203);(172.0,4.704705);(173.0,6.306306);(174.0,5.205205);(175.0,1.001001);(176.0,0.600601);(177.0,0.1001);(181.0,0.800801);(182.0,0.800801);(183.0,0.700701);(184.0,2.302302);(185.0,2.102102);(186.0,6.806807);(187.0,2.202202);(188.0,9.70971);(189.0,8.808809);(190.0,1.701702);(191.0,0.3003);(195.0,0.800801);(196.0,0.2002);(197.0,1.201201);(198.0,0.500501);(199.0,5.405405);(200.0,1.601602);(201.0,1.101101);(202.0,0.500501);(203.0,0.500501);(204.0,12.812813);(205.0,2.502503);(206.0,0.700701);(209.0,0.1001);(211.0,0.2002);(212.0,0.2002);(213.0,2.402402);(214.0,13.913914);(215.0,50.35035);(216.0,15.715716);(217.0,3.603604);(218.0,0.600601);(219.0,0.800801);(220.0,0.3003);(221.0,0.1001);(228.0,0.1001);(229.0,0.1001);(230.0,0.2002);(231.0,0.500501);(232.0,0.2002);(233.0,0.1001);(234.0,0.1001);(235.0,0.1001);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(244.0,0.1001);(245.0,2.702703);(246.0,100.0);(247.0,19.91992);(248.0,5.205205);(249.0,0.600601)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.3003);(83.0,1.701702);(84.0,8.308308);(85.0,1.901902);(86.0,3.103103);(87.0,6.706707);(88.0,16.316316);(89.0,39.73974);(90.0,5.805806);(91.0,8.408408);(92.0,2.202202);(93.0,1.701702);(94.0,0.800801);(95.0,0.4004);(96.0,0.2002);(97.0,0.1001);(98.0,0.600601);(99.0,0.800801);(100.0,1.701702);(101.0,10.510511);(102.0,5.705706);(103.0,13.413413);(104.0,4.804805);(105.0,5.505506);(106.0,1.001001);(107.0,0.700701);(108.0,0.3003);(109.0,0.1001);(110.0,0.1001);(111.0,0.2002);(112.0,0.3003);(113.0,1.001001);(114.0,20.42042);(115.0,40.940941);(116.0,17.717718);(117.0,8.108108);(118.0,2.402402);(119.0,2.302302);(120.0,0.900901);(121.0,0.3003);(122.0,0.1001);(123.0,0.2002);(126.0,0.2002);(127.0,1.201201);(128.0,7.907908);(129.0,4.804805);(130.0,19.319319);(131.0,6.606607);(132.0,4.604605);(133.0,2.002002);(134.0,1.401401);(135.0,0.4004);(136.0,0.1001);(139.0,0.1001);(140.0,0.600601);(141.0,5.805806);(142.0,20.620621);(143.0,14.514515);(144.0,7.607608);(145.0,5.005005);(146.0,8.008008);(147.0,2.302302);(148.0,0.800801);(149.0,0.2002);(150.0,0.1001);(153.0,0.1001);(154.0,0.800801);(155.0,1.601602);(156.0,5.605606);(157.0,2.302302);(158.0,5.805806);(159.0,1.901902);(160.0,3.203203);(161.0,0.800801);(162.0,0.800801);(163.0,0.2002);(164.0,0.1001);(167.0,0.2002);(168.0,0.600601);(169.0,2.402402);(170.0,4.104104);(171.0,3.303303);(172.0,5.105105);(173.0,6.406406);(174.0,4.204204);(175.0,0.700701);(176.0,0.500501);(177.0,0.1001);(181.0,0.800801);(182.0,0.800801);(183.0,0.600601);(184.0,2.102102);(185.0,2.202202);(186.0,6.606607);(187.0,2.902903);(188.0,8.808809);(189.0,7.807808);(190.0,1.501502);(191.0,0.3003);(195.0,0.600601);(196.0,0.2002);(197.0,1.001001);(198.0,0.500501);(199.0,6.306306);(200.0,2.002002);(201.0,1.201201);(202.0,0.500501);(203.0,0.4004);(204.0,10.810811);(205.0,2.202202);(206.0,0.600601);(207.0,0.1001);(209.0,0.1001);(211.0,0.2002);(212.0,0.2002);(213.0,2.402402);(214.0,16.216216);(215.0,47.047047);(216.0,14.414414);(217.0,3.303303);(218.0,0.600601);(219.0,0.800801);(220.0,0.3003);(221.0,0.1001);(227.0,0.1001);(228.0,0.1001);(229.0,0.1001);(230.0,0.2002);(231.0,0.4004);(232.0,0.2002);(233.0,0.1001);(234.0,0.1001);(235.0,0.1001);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(244.0,0.1001);(245.0,1.801802);(246.0,100.0);(247.0,19.81982);(248.0,5.105105);(249.0,0.500501)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.700701);(61.0,0.800801);(62.0,2.002002);(63.0,2.402402);(64.0,0.800801);(65.0,0.700701);(66.0,0.4004);(67.0,0.500501);(69.0,0.1001);(70.0,0.700701);(71.0,0.500501);(72.0,1.001001);(73.0,100.0);(74.0,8.908909);(75.0,5.505506);(76.0,1.401401);(77.0,1.801802);(78.0,0.500501);(79.0,0.700701);(80.0,0.1001);(81.0,0.1001);(83.0,0.3003);(84.0,1.701702);(85.0,0.4004);(86.0,0.500501);(87.0,1.001001);(88.0,2.902903);(89.0,7.207207);(90.0,1.001001);(91.0,1.601602);(92.0,0.4004);(93.0,0.3003);(94.0,0.1001);(95.0,0.1001);(98.0,0.1001);(99.0,0.1001);(100.0,0.3003);(101.0,2.002002);(102.0,1.101101);(103.0,2.802803);(104.0,0.900901);(105.0,1.101101);(106.0,0.2002);(107.0,0.1001);(113.0,0.1001);(114.0,3.003003);(115.0,8.108108);(116.0,3.703704);(117.0,1.601602);(118.0,0.4004);(119.0,0.500501);(120.0,0.2002);(127.0,0.2002);(128.0,1.401401);(129.0,0.900901);(130.0,4.404404);(131.0,1.401401);(132.0,1.101101);(133.0,0.4004);(134.0,0.3003);(135.0,0.1001);(140.0,0.1001);(141.0,0.500501);(142.0,4.104104);(143.0,3.303303);(144.0,1.701702);(145.0,1.101101);(146.0,1.701702);(147.0,0.500501);(148.0,0.2002);(154.0,0.1001);(155.0,0.3003);(156.0,1.101101);(157.0,0.4004);(158.0,1.301301);(159.0,0.4004);(160.0,0.700701);(161.0,0.2002);(162.0,0.2002);(168.0,0.1001);(169.0,0.4004);(170.0,0.800801);(171.0,0.600601);(172.0,1.001001);(173.0,1.301301);(174.0,1.201201);(175.0,0.2002);(176.0,0.1001);(181.0,0.1001);(182.0,0.1001);(183.0,0.1001);(184.0,0.500501);(185.0,0.4004);(186.0,1.501502);(187.0,0.500501);(188.0,2.202202);(189.0,1.901902);(190.0,0.4004);(195.0,0.1001);(197.0,0.2002);(198.0,0.1001);(199.0,0.800801);(200.0,0.2002);(201.0,0.2002);(202.0,0.1001);(204.0,3.103103);(205.0,0.500501);(206.0,0.1001);(213.0,0.500501);(214.0,1.601602);(215.0,11.611612);(216.0,3.203203);(217.0,0.700701);(218.0,0.1001);(219.0,0.2002);(231.0,0.1001);(245.0,0.2002);(246.0,24.524525);(247.0,5.005005);(248.0,1.301301);(249.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.600601);(61.0,0.700701);(62.0,1.901902);(63.0,2.402402);(64.0,0.800801);(65.0,0.700701);(66.0,0.500501);(67.0,0.500501);(69.0,0.1001);(70.0,0.800801);(71.0,0.4004);(72.0,1.001001);(73.0,100.0);(74.0,9.009009);(75.0,5.505506);(76.0,1.301301);(77.0,1.801802);(78.0,0.500501);(79.0,0.500501);(80.0,0.1001);(83.0,0.3003);(84.0,1.701702);(85.0,0.3003);(86.0,0.500501);(87.0,1.001001);(88.0,2.902903);(89.0,8.008008);(90.0,1.101101);(91.0,1.601602);(92.0,0.4004);(93.0,0.3003);(94.0,0.1001);(98.0,0.1001);(99.0,0.1001);(100.0,0.3003);(101.0,2.102102);(102.0,1.101101);(103.0,2.802803);(104.0,1.001001);(105.0,1.201201);(106.0,0.2002);(107.0,0.1001);(113.0,0.1001);(114.0,3.203203);(115.0,8.508509);(116.0,3.803804);(117.0,1.701702);(118.0,0.500501);(119.0,0.500501);(120.0,0.2002);(127.0,0.2002);(128.0,1.601602);(129.0,1.001001);(130.0,4.404404);(131.0,1.501502);(132.0,1.101101);(133.0,0.4004);(134.0,0.3003);(135.0,0.1001);(140.0,0.1001);(141.0,0.600601);(142.0,4.204204);(143.0,3.303303);(144.0,1.701702);(145.0,1.101101);(146.0,1.701702);(147.0,0.500501);(148.0,0.2002);(154.0,0.1001);(155.0,0.3003);(156.0,1.201201);(157.0,0.4004);(158.0,1.401401);(159.0,0.4004);(160.0,0.700701);(161.0,0.2002);(162.0,0.2002);(168.0,0.1001);(169.0,0.4004);(170.0,0.900901);(171.0,0.600601);(172.0,1.201201);(173.0,1.501502);(174.0,1.101101);(175.0,0.1001);(176.0,0.1001);(181.0,0.1001);(182.0,0.1001);(183.0,0.1001);(184.0,0.4004);(185.0,0.500501);(186.0,1.701702);(187.0,0.700701);(188.0,2.302302);(189.0,2.002002);(190.0,0.4004);(195.0,0.1001);(197.0,0.2002);(198.0,0.1001);(199.0,1.101101);(200.0,0.3003);(201.0,0.2002);(202.0,0.1001);(203.0,0.1001);(204.0,2.902903);(205.0,0.500501);(206.0,0.1001);(213.0,0.500501);(214.0,2.202202);(215.0,12.212212);(216.0,3.303303);(217.0,0.800801);(218.0,0.1001);(219.0,0.2002);(231.0,0.1001);(245.0,0.2002);(246.0,26.326326);(247.0,5.305305);(248.0,1.401401);(249.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.892139504);(49.00727602,1.351826379);(78.04639902,1.830891633);(90.04639902,0.7510899083);(93.02091252,1.369323869);(95.03656172,1.208024173);(103.0416476,2.000754098);(104.0494722,1.087594451);(105.0209125,1.761379004);(106.0287371,1.061830417);(115.0052633,2.229021809);(116.0130879,1.339331404);(116.0256639,2.535477294);(117.0209125,4.700467604);(117.0334885,1.726977161);(117.0572968,7.423212558);(118.0287371,1.20653971);(118.0413131,4.914068059);(119.0365617,2.596753087);(119.0491377,1.252099604);(120.0443863,1.29409324);(127.0416476,2.138531009);(128.0494722,1.645992097);(129.0209125,3.916517277);(130.0287371,3.489694384);(143.0365617,1.920838474);(144.0443863,2.862665344);(145.0522109,18.28474604);(146.0553789,1.935381453)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.892139504);(49.00727602,1.351826379);(78.04639902,1.830891633);(90.04639902,0.7510899083);(93.02091252,1.369323869);(95.03656172,1.208024173);(103.0416476,2.000754098);(104.0494722,1.087594451);(105.0209125,1.761379004);(106.0287371,1.061830417);(115.0052633,2.229021809);(116.0130879,1.339331404);(116.0256639,2.535477294);(117.0209125,4.700467604);(117.0334885,1.726977161);(117.0572968,7.423212558);(118.0287371,1.20653971);(118.0413131,4.914068059);(119.0365617,2.596753087);(119.0491377,1.252099604);(120.0443863,1.29409324);(127.0416476,2.138531009);(128.0494722,1.645992097);(129.0209125,3.916517277);(130.0287371,3.489694384);(143.0365617,1.920838474);(144.0443863,2.862665344);(145.0522109,18.28474604);(146.0553789,1.935381453)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.892139504);(49.00727602,1.351826379);(78.04639902,1.830891633);(90.04639902,0.7510899083);(93.02091252,1.369323869);(95.03656172,1.208024173);(103.0416476,2.000754098);(104.0494722,1.087594451);(105.0209125,1.761379004);(106.0287371,1.061830417);(115.0052633,2.229021809);(116.0130879,1.339331404);(116.0256639,2.535477294);(117.0209125,4.700467604);(117.0334885,1.726977161);(117.0572968,7.423212558);(118.0287371,1.20653971);(118.0413131,4.914068059);(119.0365617,2.596753087);(119.0491377,1.252099604);(120.0443863,1.29409324);(127.0416476,2.138531009);(128.0494722,1.645992097);(129.0209125,3.916517277);(130.0287371,3.489694384);(143.0365617,1.920838474);(144.0443863,2.862665344);(145.0522109,18.28474604);(146.0553789,1.935381453)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(115.0437,3.766281);(116.0507,2.511939);(126.0357,2.473227);(144.045,100.0);(144.3465,4.48987)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(65.9998,7.527347);(114.0349,15.110204);(115.042,93.632653);(116.0507,21.804082);(117.0346,5.311837);(126.0354,29.314286);(142.0314,9.322449);(144.045,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(115.0453,5.842156);(144.0449,100.0);(144.3449,12.672441)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(65.9999,7.152318);(114.0352,14.569536);(115.0424,88.410596);(116.0507,20.068433);(117.0346,6.388521);(126.0344,24.392936);(142.0302,7.666667);(144.0449,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(118.069,55.63217);(146.062,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(91.056,33.14704);(117.059,8.58375);(118.069,100.0);(145.05,1.42146);(146.063,3.19438)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(65.04,5.32151);(89.041,0.58929);(90.047,3.01802);(91.056,100.0);(116.052,0.38131);(117.059,26.76633);(118.069,26.17369);(145.049,0.39472)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(39.024,0.44634);(41.039,0.50234);(51.024,0.85476);(63.023,1.37434);(64.031,0.41876);(65.04,37.53188);(77.038,0.21714);(78.036,0.4696);(89.041,9.61519);(90.048,19.6836);(91.056,100.0);(116.052,0.72207);(117.06,26.57338);(118.069,3.97739)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(65.04,2.782566);(89.0403,2.709868);(90.0485,3.555921);(91.0556,50.953947);(117.059,17.75);(118.0652,100.0);(146.0606,34.671053)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(91.0563,47.847546);(117.0593,16.956403);(118.0656,100.0);(146.0606,35.015081)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.04,5.32);(90.047,3.02);(91.056,100.0);(117.059,26.77);(118.069,26.17)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.023,1.37);(65.04,37.53);(89.041,9.62);(90.048,19.68);(91.056,100.0);(117.06,26.57);(118.069,3.98)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.056,33.15);(117.059,8.58);(118.069,100.0);(145.05,1.42);(146.063,3.19)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(118.069,55.63);(146.062,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0386,1.15);(77.04475,3.84);(91.05533,7.75);(104.04839,4.54);(117.05434,6.64);(118.06775,11.16);(128.05267,7.85);(146.06305,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0541,18.71);(117.0572,4.64);(118.065,100.0);(146.0598,28.41)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.9999,7.15);(114.0352,14.57);(115.0424,88.41);(116.0507,20.07);(117.0346,6.39);(126.0344,24.39);(142.0302,7.67);(144.0449,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.9998,7.53);(114.0349,15.11);(115.042,93.63);(116.0507,21.8);(117.0346,5.31);(126.0354,29.31);(142.0314,9.32);(144.045,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00403,1.53);(66.00143,2.38);(114.03766,5.7);(115.04404,42.3);(116.05183,27.7);(117.03213,5.76);(126.03399,24.83);(142.03345,8.63);(143.03546,5.59);(144.05278,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(116.05,1.2);(144.04618,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00363,18.2);(50.16645,2.5);(64.01938,3.4);(65.99867,25.4);(67.15789,1.7);(70.16168,13.0);(90.03663,7.0);(114.03463,39.2);(115.04304,100.0);(115.59642,2.7);(117.96254,2.4);(126.03467,33.6);(142.66801,1.4);(144.04418,9.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.99743,1.3);(66.03524,1.4);(114.04063,1.1);(115.04326,7.4);(116.05189,7.8);(117.03466,1.9);(126.03523,8.2);(143.03831,7.5);(144.04627,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.04,5.21);(90.047,2.9);(91.056,100.0);(117.059,26.63);(118.069,26.03)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(31.01838972,0.0036987429);(51.0234751,0.050346158);(53.03912516,0.0537300718);(55.01838972,0.0000471695);(66.03437413,0.0001032959);(67.01838972,0.0001086739);(79.01838972,0.0000494236);(79.05477522,0.0041007207);(90.03437413,0.0010346688);(91.01838972,0.0000406799);(93.03403978,0.0000688293);(94.02928875,0.0900906731);(96.04493881,0.0148689731);(103.0183897,0.0000387221);(116.0500242,3.385288383);(117.0340398,0.1735151397);(118.0292887,0.0293155696);(119.0496898,0.113579742);(120.0449388,0.1055214085);(146.0605889,95.97445295)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(31.01838972,0.0192127785);(51.0234751,0.0788779491);(53.03912516,0.0335273306);(55.01838972,0.0340839571);(66.03437413,0.0024719215);(67.01838972,0.0246877358);(79.01838972,0.0171447243);(79.05477522,0.2901461749);(90.03437413,0.0468236086);(91.01838972,0.0517036622);(93.03403978,0.1777074233);(94.02928875,0.147435784);(96.04493881,0.0174384482);(103.0183897,0.0971659748);(116.0500242,9.519600328);(117.0340398,3.263953557);(118.0292887,0.7082129524);(119.0496898,11.92566806);(120.0449388,1.568961549);(146.0605889,71.97517608)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(31.01838972,0.1698600266);(51.0234751,4.239790584);(53.03912516,2.128029968);(55.01838972,0.5041572437);(66.03437413,0.9085253746);(67.01838972,1.085308053);(79.01838972,0.1334759726);(79.05477522,2.073435226);(90.03437413,3.8351569);(91.01838972,0.4608947943);(93.03403978,0.9633468023);(94.02928875,3.586698287);(96.04493881,1.611405149);(103.0183897,0.6179466068);(116.0500242,39.06152152);(117.0340398,6.052611639);(118.0292887,3.167690318);(119.0496898,6.652595753);(120.0449388,5.683546241);(146.0605889,17.06400354)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(26.003074,0.0074320127);(29.00273965,0.1983052274);(49.00782503,0.0000005265);(51.0234751,0.017022878);(52.01872406,0.000003047);(64.01872406,0.0006050973);(65.99798862,0.0095002088);(68.01363868,0.0000310109);(77.03912516,0.0005741703);(88.01872406,0.0001732899);(89.99798862,0.0000028785);(92.01363868,0.1002705747);(94.02928875,0.0148791488);(114.0343741,0.3492587257);(115.0183897,0.0621369839);(116.0136387,0.0173891919);(117.0340398,0.0754555594);(118.0292887,0.2353798747);(144.0449388,98.91157959)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(26.003074,0.0093926986);(29.00273965,0.4592715472);(49.00782503,0.0000121077);(51.0234751,0.0188532605);(52.01872406,0.0004848);(64.01872406,0.0072061427);(65.99798862,0.3493332356);(68.01363868,0.0003008364);(77.03912516,0.0034629767);(88.01872406,0.0062405187);(89.99798862,0.0001762261);(92.01363868,0.1753340269);(94.02928875,0.0714655458);(114.0343741,2.302910256);(115.0183897,0.8616335);(116.0136387,0.3295956548);(117.0340398,1.328222533);(118.0292887,0.8872255367);(144.0449388,93.1888786)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(26.003074,0.3678667209);(29.00273965,3.664485277);(49.00782503,0.1222285268);(51.0234751,0.3121441658);(52.01872406,0.1439338779);(64.01872406,1.320427214);(65.99798862,6.503370059);(68.01363868,0.3173102704);(77.03912516,1.810431079);(88.01872406,0.8515213979);(89.99798862,0.2721285492);(92.01363868,5.577732895);(94.02928875,1.686759511);(114.0343741,12.43464364);(115.0183897,1.148070689);(116.0136387,5.134563827);(117.0340398,2.739327554);(118.0292887,13.8408239);(144.0449388,41.75223085)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(144.04549,100.0);(144.04549,100.0);(144.04549,100.0);(144.04549,100.0);(144.04549,100.0);(144.04549,100.0);(144.04549,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(142.02984,19.7);(142.02984,19.7)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(117.03349,100.0);(117.03349,100.0);(117.03349,100.0);(128.04948,45.74);(128.04948,45.74);(128.04948,45.74);(128.04948,45.74);(128.04948,45.74);(128.04948,45.74);(128.04948,45.74);(128.04948,45.74);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(144.04439,27.95);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23);(146.06004,85.23)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(117.03349,44.12);(117.03349,44.12);(117.03349,44.12);(118.06513,32.77);(118.06513,32.77);(118.06513,32.77);(118.06513,32.77);(118.06513,32.77);(118.06513,32.77);(118.06513,32.77);(118.06513,32.77);(118.06513,32.77);(128.04948,100.0);(128.04948,100.0);(128.04948,100.0);(128.04948,100.0);(128.04948,100.0);(128.04948,100.0);(128.04948,100.0);(128.04948,100.0);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19);(146.06004,56.19)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,18.35);(53.00219,39.13);(77.03858,100.0);(78.03383,21.1);(78.03383,21.1);(78.03383,21.1);(79.05423,25.51);(79.05423,25.51);(91.05423,25.58);(104.04948,21.07);(104.04948,21.07);(104.04948,21.07);(104.04948,21.07);(116.04948,55.47);(116.04948,55.47);(116.04948,55.47);(116.04948,55.47);(116.04948,55.47);(116.04948,55.47);(116.04948,55.47);(116.04948,55.47);(117.03349,18.74);(117.03349,18.74);(117.03349,18.74);(118.06513,15.74);(118.06513,15.74);(118.06513,15.74);(118.06513,15.74);(118.06513,15.74);(118.06513,15.74);(118.06513,15.74);(118.06513,15.74);(118.06513,15.74);(128.04948,27.06);(128.04948,27.06);(128.04948,27.06);(128.04948,27.06);(128.04948,27.06);(128.04948,27.06);(128.04948,27.06);(128.04948,27.06);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(144.04439,60.13);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14);(146.06004,30.14)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Indole-3-carbinol	Broccoli	Vegetables, Cabbages	Publications	Show
Indole-3-carbinol	Cauliflower	Vegetables, Cabbages	Publications	Show
Indole-3-carbinol	Common cabbage	Vegetables, Cabbages	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Kale and daikon radish glucosinolates	Indole-3-carboxaldehyde	human	urine	Not Available	Not Available	Not Available	Not Available	C₉H₇NO	145.052763849	Detailed Intervention Studies
Broccoli glucosinolates	Indole-3-carboxaldehyde	human	plasma, urine	Not Available	Not Available	Not Available	Not Available	C₉H₇NO	145.052763849	Detailed Intervention Studies
Indole-3-carbinol	Indole-3-carboxaldehyde	human	urine	Not Available	Not Available	Not Available	Not Available	C₉H₇NO	145.052763849		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Indole-3-carboxaldehyde

Identification

Structure for Indole-3-carboxaldehyde

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism